Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -139.712097 |
Energy at 298.15K | -139.714241 |
HF Energy | -139.208214 |
Nuclear repulsion energy | 54.806005 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3835 | 3655 | 180.54 | |||
2 | A' | 3196 | 3046 | 12.10 | |||
3 | A' | 1786 | 1702 | 393.32 | |||
4 | A' | 1359 | 1295 | 2.35 | |||
5 | A' | 991 | 944 | 153.58 | |||
6 | A' | 937 | 893 | 17.52 | |||
7 | A' | 622 | 593 | 72.75 | |||
8 | A' | 364 | 347 | 16.71 | |||
9 | A" | 3285 | 3130 | 1.07 | |||
10 | A" | 780 | 743 | 31.64 | |||
11 | A" | 591 | 563 | 80.97 | |||
12 | A" | 319 | 304 | 1.41 |
A | B | C |
---|---|---|
6.92199 | 0.26864 | 0.26447 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.395 | 0.000 |
B2 | 0.040 | 0.004 | 0.000 |
O3 | 0.040 | -1.324 | 0.000 |
H4 | 0.040 | 1.959 | 0.922 |
H5 | 0.040 | 1.959 | -0.922 |
H6 | -0.838 | -1.721 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3918 | 2.7189 | 1.0804 | 1.0804 | 3.2374 | B2 | 1.3918 | 1.3271 | 2.1619 | 2.1619 | 1.9350 | O3 | 2.7189 | 1.3271 | 3.4096 | 3.4096 | 0.9638 | H4 | 1.0804 | 2.1619 | 3.4096 | 1.8434 | 3.8938 | H5 | 1.0804 | 2.1619 | 3.4096 | 1.8434 | 3.8938 | H6 | 3.2374 | 1.9350 | 0.9638 | 3.8938 | 3.8938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.450 | |
B2 | C1 | H5 | 121.450 | B2 | O3 | H6 | 114.334 | |
H4 | C1 | H5 | 117.099 |